N-(2-methylpropyl)-1-[(1s,4s)-4-{[(2,5-dimethoxyphenyl)methyl]amino}cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 422618
• 分子式: C22H33N5O3
• 平均质量: 415.52912
• 单一同位素质量: 415.25833994
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NCc2c(ccc(c2)OC)OC)CC1)C(=O)NCC(C)C
• Canonical SMILES: COc1ccc(cc1CN[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCC(C)C)OC
• InChI: InChI=1S/C22H33N5O3/c1-15(2)12-24-22(28)20-14-27(26-25-20)18-7-5-17(6-8-18)23-13-16-11-19(29-3)9-10-21(16)30-4/h9-11,14-15,17-18,23H,5-8,12-13H2,1-4H3,(H,24,28)/t17-,18+
• InChIKey: GWDYDBFNWPKDSQ-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-1-[(1s,4s)-4-{[(2,5-dimethoxyphenyl)methyl]amino}cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-1-[(1s,4s)-4-{[(2,5-dimethoxyphenyl)methyl]amino}cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-{cis-4-[(2,5-dimethoxybenzyl)amino]cyclohexyl}-N-isobutyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.724025
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.27569652
• LogD (pH = 7.4): 0.93200904
• Log P: 2.872081
• 摩尔折射率: 127.3205 cm^3
• 极化性: 44.715588 Å^3
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.39
• LOG S: -4.39
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 6